Molecule

ID:89711

General Information
Structure
MolImage
Molecular Formula
C₈H₇N
Molecular Mass
117.14788
Exact Mass
117.05784923
Charge
0
InChI
InChI=1S/C8H7N/c1-3-8-4-5-9-7(2)6-8/h1,4-6H,2H3
InChIKey
IBKIVAAQROPWIF-UHFFFAOYSA-N
Canonic Smiles
C#Cc1ccnc(c1)C
Isomeric Smiles
n1c(cc(cc1)C#C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.773348
LogD (pH = 7.4)
1.0330771
Log P
1.0377789
Molar Refractivity
33.6649
Polarizability
13.783804
Polar Surface Area
12.89
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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